3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione

C14H16BrClN2O2 — CID 167990570

IUPAC3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione
SMILESC[C@H](NCC1CCC(=O)NC1=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H16BrClN2O2/c1-8(11-6-10(16)3-4-12(11)15)17-7-9-2-5-13(19)18-14(9)20/h3-4,6,8-9,17H,2,5,7H2,1H3,(H,18,19,20)/t8-,9?/m0/s1
InChIKeyNITFZZBTUNBSFF-IENPIDJESA-N
MW359.65 g/mol
LogP2.81
Rot. Bonds4

About 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione

3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione (PubChem CID 167990570) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione
PubChem CID167990570
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Name3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione
SMILESC[C@H](NCC1CCC(=O)NC1=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H16BrClN2O2/c1-8(11-6-10(16)3-4-12(11)15)17-7-9-2-5-13(19)18-14(9)20/h3-4,6,8-9,17H,2,5,7H2,1H3,(H,18,19,20)/t8-,9?/m0/s1
InChIKeyNITFZZBTUNBSFF-IENPIDJESA-N
XLogP2.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione (CID 167990570) is 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione is C[C@H](NCC1CCC(=O)NC1=O)c1cc(Cl)ccc1Br.
What is the InChIKey of 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione?
The InChIKey is NITFZZBTUNBSFF-IENPIDJESA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c1-8(11-6-10(16)3-4-12(11)15)17-7-9-2-5-13(19)18-14(9)20/h3-4,6,8-9,17H,2,5,7H2,1H3,(H,18,19,20)/t8-,9?/m0/s1.
What are the key properties of 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione?
3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione has a molecular weight of 359.65 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(2-bromo-5-chlorophenyl)ethyl]amino]methyl]piperidine-2,6-dione is sourced from PubChem (CID 167990570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).